REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bh8_1_B DATA FIRST_RESID 16 DATA SEQUENCE SGKMTGIVKW FNADKGFGFI TPDDGSKDVF VHFSAGSSGA AVRGNPQQGD DATA SEQUENCE RVEGKIKSIT DFGIFIGLDG GIDGLVHLSD ISWAQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.614 174.600 0.023 0.000 1.055 16 S CA 0.000 58.217 58.200 0.028 0.000 1.107 16 S CB 0.000 63.217 63.200 0.028 0.000 0.593 17 G N 2.493 111.308 108.800 0.024 0.000 2.650 17 G HA2 -0.240 3.724 3.960 0.007 0.000 0.264 17 G HA3 -0.240 3.724 3.960 0.007 0.000 0.264 17 G C -0.336 174.574 174.900 0.016 0.000 1.263 17 G CA 0.184 45.295 45.100 0.019 0.000 0.960 17 G HN 0.720 nan 8.290 nan 0.000 0.548 18 K N 1.033 121.440 120.400 0.011 0.000 2.368 18 K HA 0.532 4.856 4.320 0.007 0.000 0.282 18 K C -0.024 176.581 176.600 0.008 0.000 1.035 18 K CA 0.011 56.301 56.287 0.006 0.000 0.973 18 K CB 0.279 32.780 32.500 0.001 0.000 0.957 18 K HN 0.531 nan 8.250 nan 0.000 0.474 19 M N 4.642 124.247 119.600 0.008 0.000 2.106 19 M HA 0.184 4.667 4.480 0.007 0.000 0.288 19 M C -1.106 175.195 176.300 0.002 0.000 0.941 19 M CA -0.419 54.887 55.300 0.010 0.000 0.934 19 M CB 1.537 34.151 32.600 0.023 0.000 1.551 19 M HN 0.714 nan 8.290 nan 0.000 0.437 20 T N 1.378 115.928 114.554 -0.005 0.000 2.925 20 T HA 0.995 5.349 4.350 0.007 0.000 0.285 20 T C 0.062 174.753 174.700 -0.016 0.000 1.021 20 T CA -0.383 61.708 62.100 -0.015 0.000 1.042 20 T CB 2.058 70.915 68.868 -0.019 0.000 1.037 20 T HN 0.839 nan 8.240 nan 0.000 0.481 21 G N 0.733 109.519 108.800 -0.024 0.000 2.570 21 G HA2 0.602 4.566 3.960 0.007 0.000 0.310 21 G HA3 0.602 4.566 3.960 0.007 0.000 0.310 21 G C -1.537 173.339 174.900 -0.040 0.000 1.266 21 G CA -0.645 44.438 45.100 -0.029 0.000 0.825 21 G HN 1.285 nan 8.290 nan 0.000 0.483 22 I N -1.756 118.785 120.570 -0.048 0.000 2.689 22 I HA 0.799 4.973 4.170 0.007 0.000 0.299 22 I C -0.674 175.414 176.117 -0.049 0.000 1.059 22 I CA -1.323 59.945 61.300 -0.054 0.000 1.055 22 I CB 2.322 40.290 38.000 -0.053 0.000 1.243 22 I HN 0.298 nan 8.210 nan 0.000 0.425 23 V N 5.780 125.669 119.914 -0.042 0.000 2.508 23 V HA 0.178 4.302 4.120 0.007 0.000 0.281 23 V C 1.047 177.160 176.094 0.032 0.000 1.041 23 V CA -0.060 62.249 62.300 0.016 0.000 1.016 23 V CB 0.642 32.437 31.823 -0.045 0.000 0.984 23 V HN 0.832 nan 8.190 nan 0.000 0.478 24 K N 3.525 123.952 120.400 0.045 0.000 2.128 24 K HA 0.112 4.436 4.320 0.007 0.000 0.202 24 K C 0.151 176.953 176.600 0.337 0.000 1.050 24 K CA 0.686 57.014 56.287 0.069 0.000 0.966 24 K CB 0.551 32.931 32.500 -0.199 0.000 0.759 24 K HN 0.706 nan 8.250 nan 0.000 0.454 25 W N -0.459 120.983 121.300 0.237 0.000 3.275 25 W HA 0.466 5.129 4.660 0.006 0.000 0.306 25 W C -2.175 174.620 176.519 0.460 0.000 1.259 25 W CA -0.908 56.622 57.345 0.309 0.000 1.194 25 W CB 1.061 30.706 29.460 0.308 0.000 1.375 25 W HN -0.212 nan 8.180 nan 0.000 0.564 26 F N 4.133 123.615 119.950 -0.779 0.000 2.641 26 F HA 0.357 4.887 4.527 0.005 0.000 0.308 26 F C -0.923 174.209 175.800 -1.113 0.000 1.105 26 F CA -0.805 56.773 58.000 -0.703 0.000 0.964 26 F CB 2.038 40.916 39.000 -0.202 0.000 1.294 26 F HN 0.330 nan 8.300 nan 0.000 0.442 27 N N 2.695 120.932 118.700 -0.772 0.000 2.707 27 N HA 0.393 5.137 4.740 0.007 0.000 0.249 27 N C -0.145 175.302 175.510 -0.106 0.000 1.299 27 N CA 0.289 53.117 53.050 -0.370 0.000 0.769 27 N CB 1.467 39.805 38.487 -0.249 0.000 1.236 27 N HN 0.701 nan 8.380 nan 0.000 0.524 28 A N 1.339 124.231 122.820 0.120 0.000 2.014 28 A HA -0.085 4.239 4.320 0.007 0.000 0.218 28 A C 1.689 179.342 177.584 0.116 0.000 1.163 28 A CA 1.250 53.454 52.037 0.280 0.000 0.652 28 A CB -0.191 19.050 19.000 0.400 0.000 0.808 28 A HN 0.585 nan 8.150 nan 0.000 0.449 29 D N -0.265 120.173 120.400 0.063 0.000 2.144 29 D HA -0.128 4.516 4.640 0.007 0.000 0.199 29 D C 1.550 177.856 176.300 0.010 0.000 0.984 29 D CA 1.202 55.226 54.000 0.041 0.000 0.834 29 D CB 0.104 40.928 40.800 0.040 0.000 0.955 29 D HN 0.164 nan 8.370 nan 0.000 0.465 30 K N -0.994 119.411 120.400 0.007 0.000 2.358 30 K HA 0.305 4.629 4.320 0.007 0.000 0.197 30 K C 1.046 177.562 176.600 -0.140 0.000 1.025 30 K CA 0.619 56.927 56.287 0.035 0.000 1.104 30 K CB 0.740 33.353 32.500 0.188 0.000 0.855 30 K HN 0.198 nan 8.250 nan 0.000 0.531 31 G N 1.528 110.056 108.800 -0.454 0.000 2.171 31 G HA2 -0.256 3.708 3.960 0.007 0.000 0.238 31 G HA3 -0.256 3.708 3.960 0.007 0.000 0.238 31 G C -0.322 173.684 174.900 -1.490 0.000 1.039 31 G CA -0.182 44.115 45.100 -1.339 0.000 0.759 31 G HN 0.205 nan 8.290 nan 0.000 0.501 32 F N -0.606 118.987 119.950 -0.594 0.000 2.577 32 F HA 0.759 5.290 4.527 0.006 0.000 0.318 32 F C 0.721 176.412 175.800 -0.183 0.000 1.065 32 F CA 0.162 58.084 58.000 -0.131 0.000 0.929 32 F CB 2.502 41.628 39.000 0.210 0.000 1.237 32 F HN 0.384 nan 8.300 nan 0.000 0.468 33 G N 1.053 110.043 108.800 0.316 0.000 2.623 33 G HA2 0.579 4.543 3.960 0.007 0.000 0.290 33 G HA3 0.579 4.543 3.960 0.007 0.000 0.290 33 G C -2.629 172.658 174.900 0.645 0.000 1.437 33 G CA -0.560 44.643 45.100 0.172 0.000 0.798 33 G HN 0.343 nan 8.290 nan 0.000 0.488 34 F N 0.589 120.805 119.950 0.443 0.000 2.557 34 F HA 0.795 5.325 4.527 0.006 0.000 0.316 34 F C -1.008 174.874 175.800 0.137 0.000 1.141 34 F CA -1.876 56.175 58.000 0.086 0.000 0.922 34 F CB 1.540 40.513 39.000 -0.044 0.000 1.194 34 F HN 0.359 nan 8.300 nan 0.000 0.443 35 I N 3.927 124.461 120.570 -0.060 0.000 2.647 35 I HA 0.338 4.512 4.170 0.007 0.000 0.295 35 I C -0.545 175.418 176.117 -0.256 0.000 1.078 35 I CA -0.658 60.589 61.300 -0.090 0.000 1.048 35 I CB 2.679 40.727 38.000 0.081 0.000 1.239 35 I HN 0.434 nan 8.210 nan 0.000 0.421 36 T N 6.139 120.566 114.554 -0.212 0.000 2.832 36 T HA 0.327 4.681 4.350 0.007 0.000 0.313 36 T C -2.480 172.170 174.700 -0.083 0.000 1.035 36 T CA -1.284 60.715 62.100 -0.168 0.000 0.950 36 T CB 0.600 69.371 68.868 -0.160 0.000 0.984 36 T HN 0.191 nan 8.240 nan 0.000 0.486 37 P HA 0.126 nan 4.420 nan 0.000 0.269 37 P C 0.502 177.786 177.300 -0.026 0.000 1.209 37 P CA -0.264 62.821 63.100 -0.024 0.000 0.776 37 P CB 0.664 32.360 31.700 -0.006 0.000 0.876 38 D N 0.031 120.419 120.400 -0.020 0.000 2.178 38 D HA -0.063 4.581 4.640 0.007 0.000 0.202 38 D C 0.057 176.349 176.300 -0.013 0.000 0.974 38 D CA 1.518 55.507 54.000 -0.019 0.000 0.841 38 D CB -0.101 40.689 40.800 -0.017 0.000 0.953 38 D HN 0.402 nan 8.370 nan 0.000 0.478 39 D N -0.514 119.882 120.400 -0.007 0.000 2.193 39 D HA 0.479 5.123 4.640 0.007 0.000 0.249 39 D C 1.055 177.355 176.300 0.000 0.000 1.034 39 D CA 0.132 54.131 54.000 -0.002 0.000 0.902 39 D CB 1.497 42.299 40.800 0.003 0.000 1.182 39 D HN 0.129 nan 8.370 nan 0.000 0.436 40 G N 0.682 109.483 108.800 0.002 0.000 2.855 40 G HA2 -0.173 3.790 3.960 0.007 0.000 0.352 40 G HA3 -0.173 3.790 3.960 0.007 0.000 0.352 40 G C 0.463 175.364 174.900 0.002 0.000 1.415 40 G CA 0.094 45.197 45.100 0.006 0.000 0.871 40 G HN 0.700 nan 8.290 nan 0.000 0.543 41 S N -1.233 114.471 115.700 0.007 0.000 2.554 41 S HA 0.417 4.891 4.470 0.007 0.000 0.226 41 S C 0.490 175.096 174.600 0.011 0.000 0.980 41 S CA 0.573 58.777 58.200 0.006 0.000 0.939 41 S CB 0.297 63.503 63.200 0.010 0.000 0.832 41 S HN 0.691 nan 8.310 nan 0.000 0.486 42 K N 1.990 122.400 120.400 0.016 0.000 2.323 42 K HA 0.434 4.758 4.320 0.007 0.000 0.259 42 K C -1.233 175.380 176.600 0.021 0.000 0.947 42 K CA -0.731 55.576 56.287 0.032 0.000 0.819 42 K CB 1.108 33.637 32.500 0.047 0.000 1.109 42 K HN 0.131 nan 8.250 nan 0.000 0.429 43 D N 1.175 121.589 120.400 0.023 0.000 2.360 43 D HA 0.139 4.783 4.640 0.007 0.000 0.242 43 D C -0.686 175.664 176.300 0.084 0.000 1.184 43 D CA -0.191 53.792 54.000 -0.030 0.000 0.930 43 D CB 1.493 42.215 40.800 -0.130 0.000 1.161 43 D HN 0.070 nan 8.370 nan 0.000 0.447 44 V N 1.768 121.724 119.914 0.070 0.000 2.525 44 V HA 0.333 4.457 4.120 0.007 0.000 0.299 44 V C -1.291 174.938 176.094 0.225 0.000 1.034 44 V CA -0.695 61.705 62.300 0.165 0.000 0.863 44 V CB 0.863 32.768 31.823 0.136 0.000 0.999 44 V HN 0.304 nan 8.190 nan 0.000 0.423 45 F N 6.245 126.410 119.950 0.359 0.000 2.410 45 F HA 0.578 5.109 4.527 0.007 0.000 0.348 45 F C 0.461 176.430 175.800 0.281 0.000 1.106 45 F CA -0.112 58.079 58.000 0.319 0.000 1.163 45 F CB 1.706 40.780 39.000 0.124 0.000 1.129 45 F HN 0.482 nan 8.300 nan 0.000 0.516 46 V N 0.731 120.942 119.914 0.494 0.000 2.628 46 V HA 0.611 4.735 4.120 0.007 0.000 0.306 46 V C -1.238 175.060 176.094 0.339 0.000 1.045 46 V CA -0.713 61.819 62.300 0.388 0.000 0.905 46 V CB 1.644 33.686 31.823 0.365 0.000 0.997 46 V HN 0.800 nan 8.190 nan 0.000 0.436 47 H N 4.694 123.790 119.070 0.044 0.000 2.658 47 H HA 0.783 5.343 4.556 0.006 0.000 0.337 47 H C -1.203 174.025 175.328 -0.167 0.000 1.009 47 H CA -1.021 54.789 56.048 -0.397 0.000 1.231 47 H CB 1.550 31.031 29.762 -0.467 0.000 1.508 47 H HN 0.831 nan 8.280 nan 0.000 0.517 48 F N 2.169 121.734 119.950 -0.643 0.000 2.613 48 F HA 0.732 5.263 4.527 0.006 0.000 0.310 48 F C -0.704 174.835 175.800 -0.436 0.000 1.085 48 F CA -0.834 56.927 58.000 -0.398 0.000 0.945 48 F CB 1.076 39.975 39.000 -0.169 0.000 1.298 48 F HN 0.534 nan 8.300 nan 0.000 0.455 49 S N 0.879 116.533 115.700 -0.078 0.000 2.837 49 S HA 0.780 5.254 4.470 0.007 0.000 0.314 49 S C 0.845 175.495 174.600 0.084 0.000 1.098 49 S CA -0.331 57.831 58.200 -0.064 0.000 0.903 49 S CB 0.999 64.144 63.200 -0.092 0.000 1.310 49 S HN 1.302 nan 8.310 nan 0.000 0.581 50 A N 0.248 123.096 122.820 0.046 0.000 2.070 50 A HA 0.201 4.525 4.320 0.007 0.000 0.220 50 A C 2.072 179.680 177.584 0.040 0.000 1.159 50 A CA 1.635 53.703 52.037 0.052 0.000 0.656 50 A CB -1.811 17.207 19.000 0.031 0.000 0.800 50 A HN 1.169 nan 8.150 nan 0.000 0.453 51 G N 0.064 108.884 108.800 0.033 0.000 2.469 51 G HA2 -0.238 3.726 3.960 0.007 0.000 0.219 51 G HA3 -0.238 3.726 3.960 0.007 0.000 0.219 51 G C 1.877 176.793 174.900 0.028 0.000 1.150 51 G CA 1.855 46.971 45.100 0.027 0.000 0.763 51 G HN 0.942 nan 8.290 nan 0.000 0.561 52 S N -0.477 115.250 115.700 0.044 0.000 2.497 52 S HA 0.085 4.559 4.470 0.007 0.000 0.218 52 S C 2.107 176.699 174.600 -0.014 0.000 1.023 52 S CA 0.981 59.195 58.200 0.024 0.000 0.913 52 S CB 0.104 63.331 63.200 0.045 0.000 0.800 52 S HN 0.536 nan 8.310 nan 0.000 0.505 53 S N 0.635 116.342 115.700 0.012 0.000 2.511 53 S HA 0.555 5.029 4.470 0.007 0.000 0.214 53 S C 1.123 175.720 174.600 -0.005 0.000 0.997 53 S CA 0.283 58.459 58.200 -0.041 0.000 0.908 53 S CB -0.363 62.832 63.200 -0.009 0.000 0.803 53 S HN 1.622 nan 8.310 nan 0.000 0.504 54 G N 0.380 109.190 108.800 0.016 0.000 2.699 54 G HA2 0.226 4.190 3.960 0.007 0.000 0.686 54 G HA3 0.226 4.190 3.960 0.007 0.000 0.686 54 G C 0.571 175.487 174.900 0.027 0.000 1.301 54 G CA -0.431 44.677 45.100 0.013 0.000 0.816 54 G HN 1.041 nan 8.290 nan 0.000 0.595 55 A N 0.643 123.475 122.820 0.020 0.000 1.897 55 A HA 0.620 4.944 4.320 0.007 0.000 0.215 55 A C 2.198 179.796 177.584 0.025 0.000 1.181 55 A CA 2.190 54.240 52.037 0.022 0.000 0.620 55 A CB -0.781 18.228 19.000 0.015 0.000 0.821 55 A HN 2.724 nan 8.150 nan 0.000 0.443 56 A N 0.132 122.964 122.820 0.019 0.000 2.567 56 A HA 0.392 4.715 4.320 0.007 0.000 0.240 56 A C 0.356 177.957 177.584 0.029 0.000 1.053 56 A CA -0.076 51.972 52.037 0.018 0.000 0.755 56 A CB -0.266 18.739 19.000 0.009 0.000 0.978 56 A HN 0.519 nan 8.150 nan 0.000 0.507 57 V N 2.766 122.697 119.914 0.028 0.000 2.485 57 V HA 0.457 4.581 4.120 0.007 0.000 0.287 57 V C 1.072 177.187 176.094 0.035 0.000 1.022 57 V CA 1.042 63.365 62.300 0.037 0.000 1.067 57 V CB -0.124 31.717 31.823 0.029 0.000 0.967 57 V HN 1.190 nan 8.190 nan 0.000 0.479 58 R N 3.508 124.038 120.500 0.051 0.000 2.621 58 R HA 0.769 5.113 4.340 0.007 0.000 0.292 58 R C 0.157 176.490 176.300 0.056 0.000 0.969 58 R CA -0.102 56.021 56.100 0.040 0.000 0.887 58 R CB 1.403 31.723 30.300 0.032 0.000 1.180 58 R HN 1.078 nan 8.270 nan 0.000 0.450 59 G N 0.486 109.305 108.800 0.031 0.000 2.580 59 G HA2 0.345 4.309 3.960 0.007 0.000 0.278 59 G HA3 0.345 4.309 3.960 0.007 0.000 0.278 59 G C -0.121 174.798 174.900 0.031 0.000 1.212 59 G CA -0.645 44.476 45.100 0.035 0.000 0.939 59 G HN 0.876 nan 8.290 nan 0.000 0.513 60 N N 0.918 119.642 118.700 0.040 0.000 2.374 60 N HA 0.190 4.934 4.740 0.007 0.000 0.241 60 N C -1.907 173.534 175.510 -0.116 0.000 1.262 60 N CA -0.536 52.522 53.050 0.013 0.000 0.880 60 N CB 0.519 39.016 38.487 0.017 0.000 1.105 60 N HN 0.350 nan 8.380 nan 0.000 0.438 61 P HA 0.034 nan 4.420 nan 0.000 0.276 61 P C -1.115 176.084 177.300 -0.168 0.000 1.261 61 P CA -0.438 62.508 63.100 -0.257 0.000 0.800 61 P CB 0.650 32.097 31.700 -0.421 0.000 1.066 62 Q N 0.408 120.137 119.800 -0.117 0.000 2.352 62 Q HA 0.061 4.405 4.340 0.007 0.000 0.260 62 Q C -0.069 175.894 176.000 -0.061 0.000 0.976 62 Q CA -0.221 55.541 55.803 -0.069 0.000 0.881 62 Q CB 0.414 29.122 28.738 -0.049 0.000 1.235 62 Q HN 0.299 nan 8.270 nan 0.000 0.419 63 Q N 1.247 121.037 119.800 -0.017 0.000 2.286 63 Q HA 0.078 4.422 4.340 0.007 0.000 0.290 63 Q C 0.732 176.727 176.000 -0.007 0.000 1.049 63 Q CA 1.094 56.905 55.803 0.013 0.000 0.923 63 Q CB 0.361 29.134 28.738 0.059 0.000 1.183 63 Q HN 1.061 nan 8.270 nan 0.000 0.383 64 G N 2.259 111.051 108.800 -0.015 0.000 2.199 64 G HA2 -0.251 3.713 3.960 0.007 0.000 0.254 64 G HA3 -0.251 3.713 3.960 0.007 0.000 0.254 64 G C 0.052 174.926 174.900 -0.043 0.000 0.982 64 G CA 0.207 45.292 45.100 -0.026 0.000 0.632 64 G HN 0.654 nan 8.290 nan 0.000 0.529 65 D N 0.372 120.735 120.400 -0.062 0.000 2.398 65 D HA 0.478 5.122 4.640 0.007 0.000 0.247 65 D C 1.038 177.285 176.300 -0.088 0.000 1.227 65 D CA -0.572 53.382 54.000 -0.077 0.000 0.980 65 D CB 0.424 41.166 40.800 -0.098 0.000 1.106 65 D HN 0.162 nan 8.370 nan 0.000 0.493 66 R N -0.033 120.415 120.500 -0.087 0.000 2.582 66 R HA 0.435 4.779 4.340 0.007 0.000 0.271 66 R C -0.483 175.749 176.300 -0.113 0.000 1.078 66 R CA -0.568 55.483 56.100 -0.083 0.000 1.127 66 R CB 0.848 31.107 30.300 -0.068 0.000 1.038 66 R HN 0.227 nan 8.270 nan 0.000 0.500 67 V N 1.290 121.147 119.914 -0.094 0.000 2.932 67 V HA 0.387 4.511 4.120 0.007 0.000 0.307 67 V C -1.203 174.855 176.094 -0.060 0.000 1.147 67 V CA -0.615 61.623 62.300 -0.105 0.000 0.951 67 V CB 2.456 34.213 31.823 -0.109 0.000 1.031 67 V HN 0.815 nan 8.190 nan 0.000 0.426 68 E N 3.778 123.941 120.200 -0.061 0.000 2.312 68 E HA 0.804 5.158 4.350 0.007 0.000 0.267 68 E C -0.376 176.205 176.600 -0.033 0.000 0.894 68 E CA -0.683 55.694 56.400 -0.039 0.000 0.773 68 E CB 2.542 32.218 29.700 -0.040 0.000 1.241 68 E HN 1.014 nan 8.360 nan 0.000 0.432 69 G N 0.882 109.674 108.800 -0.014 0.000 2.727 69 G HA2 0.520 4.484 3.960 0.007 0.000 0.289 69 G HA3 0.520 4.484 3.960 0.007 0.000 0.289 69 G C -1.571 173.330 174.900 0.002 0.000 1.418 69 G CA -0.673 44.423 45.100 -0.007 0.000 0.818 69 G HN 0.293 nan 8.290 nan 0.000 0.486 70 K N 0.043 120.448 120.400 0.008 0.000 2.426 70 K HA 0.626 4.950 4.320 0.007 0.000 0.254 70 K C -0.474 176.144 176.600 0.030 0.000 0.936 70 K CA -0.768 55.528 56.287 0.015 0.000 0.801 70 K CB 1.391 33.896 32.500 0.008 0.000 1.139 70 K HN 0.596 nan 8.250 nan 0.000 0.424 71 I N -0.077 120.515 120.570 0.036 0.000 2.693 71 I HA 0.577 4.751 4.170 0.007 0.000 0.303 71 I C -1.170 174.975 176.117 0.047 0.000 1.025 71 I CA -0.940 60.390 61.300 0.049 0.000 1.086 71 I CB 1.990 40.023 38.000 0.056 0.000 1.268 71 I HN 0.425 nan 8.210 nan 0.000 0.440 72 K N 2.903 123.338 120.400 0.059 0.000 2.464 72 K HA 0.451 4.775 4.320 0.007 0.000 0.253 72 K C -0.865 175.780 176.600 0.075 0.000 0.933 72 K CA -0.792 55.531 56.287 0.060 0.000 0.801 72 K CB 2.366 34.898 32.500 0.054 0.000 1.271 72 K HN 0.670 nan 8.250 nan 0.000 0.430 73 S N 1.840 117.582 115.700 0.070 0.000 2.560 73 S HA 0.128 4.602 4.470 0.007 0.000 0.284 73 S C 0.461 175.128 174.600 0.110 0.000 1.327 73 S CA -0.241 58.007 58.200 0.079 0.000 1.055 73 S CB 0.103 63.348 63.200 0.074 0.000 0.868 73 S HN 0.358 nan 8.310 nan 0.000 0.506 74 I N 3.393 124.032 120.570 0.116 0.000 2.269 74 I HA 0.103 4.277 4.170 0.007 0.000 0.293 74 I C 1.522 177.794 176.117 0.257 0.000 1.106 74 I CA -0.214 61.191 61.300 0.174 0.000 1.248 74 I CB 0.395 38.445 38.000 0.082 0.000 1.444 74 I HN 0.800 nan 8.210 nan 0.000 0.497 75 T N -0.447 114.269 114.554 0.269 0.000 3.023 75 T HA 0.119 4.473 4.350 0.007 0.000 0.249 75 T C 0.417 175.263 174.700 0.243 0.000 1.050 75 T CA 0.100 62.357 62.100 0.262 0.000 1.088 75 T CB 0.047 69.000 68.868 0.142 0.000 0.946 75 T HN 0.294 nan 8.240 nan 0.000 0.480 76 D N 1.810 122.359 120.400 0.248 0.000 2.460 76 D HA 0.576 5.220 4.640 0.007 0.000 0.232 76 D C -0.917 175.528 176.300 0.242 0.000 1.079 76 D CA -0.537 53.540 54.000 0.128 0.000 0.864 76 D CB 0.701 41.566 40.800 0.108 0.000 1.048 76 D HN 0.548 nan 8.370 nan 0.000 0.523 77 F N -0.575 119.398 119.950 0.039 0.000 2.662 77 F HA 0.859 5.390 4.527 0.006 0.000 0.312 77 F C -0.223 175.552 175.800 -0.043 0.000 1.113 77 F CA -1.394 56.612 58.000 0.010 0.000 0.951 77 F CB 1.320 40.316 39.000 -0.006 0.000 1.344 77 F HN 0.168 nan 8.300 nan 0.000 0.462 78 G N 1.468 110.350 108.800 0.136 0.000 2.513 78 G HA2 0.661 4.625 3.960 0.007 0.000 0.317 78 G HA3 0.661 4.625 3.960 0.007 0.000 0.317 78 G C -1.633 173.251 174.900 -0.027 0.000 1.277 78 G CA -0.955 44.092 45.100 -0.087 0.000 0.955 78 G HN 0.768 nan 8.290 nan 0.000 0.484 79 I N 1.953 122.489 120.570 -0.057 0.000 2.330 79 I HA 0.286 4.460 4.170 0.007 0.000 0.289 79 I C -0.594 175.446 176.117 -0.130 0.000 1.001 79 I CA -0.544 60.754 61.300 -0.003 0.000 1.193 79 I CB 1.284 39.333 38.000 0.082 0.000 1.345 79 I HN 0.272 nan 8.210 nan 0.000 0.461 80 F N 6.260 126.238 119.950 0.047 0.000 2.456 80 F HA 0.308 4.839 4.527 0.007 0.000 0.358 80 F C 0.489 176.302 175.800 0.021 0.000 1.095 80 F CA -0.200 57.818 58.000 0.029 0.000 1.216 80 F CB 0.725 39.739 39.000 0.023 0.000 1.125 80 F HN 0.213 nan 8.300 nan 0.000 0.549 81 I N 3.185 123.869 120.570 0.189 0.000 2.378 81 I HA 0.303 4.477 4.170 0.007 0.000 0.291 81 I C 0.621 176.800 176.117 0.103 0.000 0.992 81 I CA -0.349 61.016 61.300 0.107 0.000 1.154 81 I CB 0.985 39.020 38.000 0.058 0.000 1.315 81 I HN 0.589 nan 8.210 nan 0.000 0.448 82 G N 5.160 114.003 108.800 0.072 0.000 2.562 82 G HA2 0.422 4.386 3.960 0.007 0.000 0.275 82 G HA3 0.422 4.386 3.960 0.007 0.000 0.275 82 G C 1.086 176.007 174.900 0.035 0.000 1.196 82 G CA -0.597 44.532 45.100 0.049 0.000 0.908 82 G HN 0.645 nan 8.290 nan 0.000 0.524 83 L N 0.189 121.426 121.223 0.025 0.000 2.051 83 L HA -0.144 4.200 4.340 0.007 0.000 0.214 83 L C 2.429 179.306 176.870 0.013 0.000 1.076 83 L CA 1.904 56.754 54.840 0.017 0.000 0.758 83 L CB -0.429 41.636 42.059 0.010 0.000 0.890 83 L HN 0.696 nan 8.230 nan 0.000 0.433 84 D N -0.381 120.026 120.400 0.011 0.000 2.363 84 D HA -0.004 4.640 4.640 0.007 0.000 0.226 84 D C 1.447 177.753 176.300 0.010 0.000 1.020 84 D CA 0.860 54.865 54.000 0.007 0.000 0.892 84 D CB 0.099 40.901 40.800 0.003 0.000 0.900 84 D HN 0.367 nan 8.370 nan 0.000 0.531 85 G N -0.872 107.938 108.800 0.016 0.000 2.157 85 G HA2 -0.160 3.804 3.960 0.007 0.000 0.248 85 G HA3 -0.160 3.804 3.960 0.007 0.000 0.248 85 G C 0.632 175.543 174.900 0.019 0.000 0.979 85 G CA 0.121 45.231 45.100 0.017 0.000 0.650 85 G HN 0.796 nan 8.290 nan 0.000 0.529 86 G N -0.713 108.099 108.800 0.020 0.000 2.563 86 G HA2 0.573 4.537 3.960 0.007 0.000 0.283 86 G HA3 0.573 4.537 3.960 0.007 0.000 0.283 86 G C 0.284 175.204 174.900 0.034 0.000 1.309 86 G CA -0.814 44.298 45.100 0.019 0.000 1.022 86 G HN 0.638 nan 8.290 nan 0.000 0.501 87 I N 0.751 121.338 120.570 0.030 0.000 2.294 87 I HA 0.105 4.279 4.170 0.007 0.000 0.295 87 I C -0.131 176.017 176.117 0.051 0.000 1.098 87 I CA -0.109 61.218 61.300 0.044 0.000 1.277 87 I CB 1.058 39.074 38.000 0.026 0.000 1.434 87 I HN 0.307 nan 8.210 nan 0.000 0.498 88 D N 4.657 125.109 120.400 0.088 0.000 2.340 88 D HA 0.277 4.921 4.640 0.007 0.000 0.217 88 D C 0.615 176.973 176.300 0.097 0.000 1.081 88 D CA 0.409 54.453 54.000 0.075 0.000 0.842 88 D CB 0.884 41.725 40.800 0.070 0.000 0.934 88 D HN 0.715 nan 8.370 nan 0.000 0.511 89 G N 0.017 108.911 108.800 0.157 0.000 2.386 89 G HA2 0.361 4.325 3.960 0.007 0.000 0.302 89 G HA3 0.361 4.325 3.960 0.007 0.000 0.302 89 G C -2.364 172.682 174.900 0.244 0.000 1.629 89 G CA -0.879 44.339 45.100 0.196 0.000 0.917 89 G HN 0.013 nan 8.290 nan 0.000 0.676 90 L N 1.674 122.995 121.223 0.163 0.000 2.439 90 L HA 0.855 5.199 4.340 0.007 0.000 0.270 90 L C -0.133 176.789 176.870 0.086 0.000 0.972 90 L CA -1.060 53.839 54.840 0.100 0.000 0.836 90 L CB 1.676 43.733 42.059 -0.004 0.000 1.255 90 L HN 1.304 nan 8.230 nan 0.000 0.404 91 V N 0.657 120.639 119.914 0.114 0.000 3.040 91 V HA 0.626 4.750 4.120 0.007 0.000 0.312 91 V C -0.317 175.830 176.094 0.088 0.000 1.115 91 V CA -0.897 61.467 62.300 0.107 0.000 0.998 91 V CB 1.694 33.665 31.823 0.246 0.000 1.042 91 V HN 0.786 nan 8.190 nan 0.000 0.433 92 H N 1.899 121.053 119.070 0.140 0.000 2.764 92 H HA 0.536 5.095 4.556 0.006 0.000 0.341 92 H C -0.461 174.934 175.328 0.111 0.000 1.072 92 H CA -0.053 56.073 56.048 0.131 0.000 1.444 92 H CB 1.473 31.295 29.762 0.100 0.000 1.458 92 H HN 0.646 nan 8.280 nan 0.000 0.572 93 L N 2.914 124.276 121.223 0.230 0.000 2.277 93 L HA 0.223 4.567 4.340 0.007 0.000 0.284 93 L C 0.381 177.315 176.870 0.107 0.000 1.028 93 L CA 0.379 55.294 54.840 0.126 0.000 0.835 93 L CB 1.171 43.269 42.059 0.064 0.000 1.215 93 L HN 0.596 nan 8.230 nan 0.000 0.425 94 S N 2.406 118.158 115.700 0.087 0.000 2.458 94 S HA 0.161 4.635 4.470 0.007 0.000 0.223 94 S C 0.066 174.688 174.600 0.036 0.000 1.019 94 S CA 0.300 58.531 58.200 0.053 0.000 0.937 94 S CB -0.046 63.179 63.200 0.042 0.000 0.788 94 S HN 0.759 nan 8.310 nan 0.000 0.511 95 D N -0.923 119.500 120.400 0.039 0.000 2.706 95 D HA 0.506 5.150 4.640 0.007 0.000 0.225 95 D C -1.772 174.549 176.300 0.036 0.000 1.241 95 D CA -0.451 53.563 54.000 0.023 0.000 0.784 95 D CB 1.533 42.338 40.800 0.008 0.000 1.521 95 D HN 0.077 nan 8.370 nan 0.000 0.461 96 I N 1.537 122.127 120.570 0.034 0.000 2.656 96 I HA 0.658 4.832 4.170 0.007 0.000 0.292 96 I C -1.381 174.747 176.117 0.019 0.000 1.144 96 I CA -0.128 61.220 61.300 0.080 0.000 1.038 96 I CB 1.598 39.689 38.000 0.153 0.000 1.244 96 I HN 0.510 nan 8.210 nan 0.000 0.420 97 S N 4.632 120.362 115.700 0.050 0.000 2.579 97 S HA 0.816 5.290 4.470 0.007 0.000 0.272 97 S C -1.531 173.138 174.600 0.115 0.000 1.141 97 S CA -0.753 57.369 58.200 -0.130 0.000 0.843 97 S CB 1.577 64.692 63.200 -0.142 0.000 1.122 97 S HN 0.832 nan 8.310 nan 0.000 0.468 98 W N -0.468 120.827 121.300 -0.009 0.000 3.042 98 W HA 0.880 5.544 4.660 0.006 0.000 0.342 98 W C -0.523 175.993 176.519 -0.006 0.000 1.240 98 W CA -1.108 56.232 57.345 -0.008 0.000 1.166 98 W CB 0.598 30.051 29.460 -0.012 0.000 1.469 98 W HN 0.891 nan 8.180 nan 0.000 0.579 99 A N 1.457 124.451 122.820 0.289 0.000 2.445 99 A HA 0.373 4.697 4.320 0.007 0.000 0.242 99 A C -0.068 177.634 177.584 0.196 0.000 1.075 99 A CA -0.248 51.886 52.037 0.161 0.000 0.777 99 A CB 0.518 19.593 19.000 0.125 0.000 1.013 99 A HN 0.740 nan 8.150 nan 0.000 0.493 100 Q N 0.866 120.723 119.800 0.094 0.000 2.230 100 Q HA 0.598 4.942 4.340 0.007 0.000 0.248 100 Q C -0.063 175.987 176.000 0.083 0.000 0.915 100 Q CA -0.329 55.525 55.803 0.085 0.000 0.900 100 Q CB 1.291 30.043 28.738 0.023 0.000 1.229 100 Q HN 0.949 nan 8.270 nan 0.000 0.439 101 A N 0.000 122.872 122.820 0.087 0.000 2.254 101 A HA 0.000 4.324 4.320 0.007 0.000 0.244 101 A CA 0.000 52.076 52.037 0.066 0.000 0.836 101 A CB 0.000 19.042 19.000 0.071 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486